MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003116
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003116
RECORD_TITLE: HALFORDININ; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NAKAYAMA M, MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: HALFORDININ
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H18O6
CH$EXACT_MASS: 330.11034
CH$SMILES: C=CC(C)(C)OC(=C(OC)3)c(c(OC(=O)3)1)c(OC)c(c2)c(oc2)c1
CH$IUPAC: InChI=1S/C18H18O6/c1-6-18(2,3)24-15-13-12(23-17(19)16(15)21-5)9-11-10(7-8-22-11)14(13)20-4/h6-9H,1H2,2-5H3
CH$LINK: INCHIKEY
CJRBHIKORKDQEC-UHFFFAOYSA-N
AC$INSTRUMENT: AEI-GEC MS-902
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-03yl-3691000000-066a27fdea0496bbf508
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
69 57 570
147 9 90
175 7 70
176 9 90
190 63 630
191 17 170
219 11 110
233 33 330
247 12 120
262 99.99 999
330 23 230
331 5 50
//
system version 2.2.6-SNAPSHOT